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Compile Data Set for Download or QSAR

Found 240 hits with Last Name = 'aguirre' and Initial = 'j'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514531
PNG
(CHEMBL4538743)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(-c3ccoc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514534
PNG
(CHEMBL4515441)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514530
PNG
(CHEMBL4548584)
Show SMILES CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1C(=O)Nc1c(C)cccc1Cl
Show InChI InChI=1S/C32H35ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514520
PNG
(CHEMBL4462060)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(OCc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H34ClN7O2/c1-4-30(41)36-27-10-5-6-11-28(27)37-31-29(42-21-25-22(2)8-7-9-26(25)33)20-34-32(38-31)35-23-12-14-24(15-13-23)40-18-16-39(3)17-19-40/h4-15,20H,1,16-19,21H2,2-3H3,(H,36,41)(H2,34,35,37,38)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514519
PNG
(CHEMBL4574265)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(-c3cccs3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase HCK


(Homo sapiens (Human))		BDBM50514534
PNG
(CHEMBL4515441)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of HCK (unknown origin)

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514527
PNG
(CHEMBL4452399)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1C
Show InChI InChI=1S/C33H35ClN8O2/c1-5-29(43)37-26-11-6-7-12-27(26)38-31-24(32(44)39-30-21(2)9-8-10-25(30)34)20-35-33(40-31)36-23-13-14-28(22(3)19-23)42-17-15-41(4)16-18-42/h5-14,19-20H,1,15-18H2,2-4H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514510
PNG
(CHEMBL4442889)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(c(Nc3ccccc3NC(=O)C=C)n2)-c2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C36H35N7O2/c1-3-34(44)39-32-11-7-8-12-33(32)40-35-31(26-13-19-30(20-14-26)45-29-9-5-4-6-10-29)25-37-36(41-35)38-27-15-17-28(18-16-27)43-23-21-42(2)22-24-43/h3-20,25H,1,21-24H2,2H3,(H,39,44)(H2,37,38,40,41)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514535
PNG
(CHEMBL4460150)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(OCc3ccc(C)cc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-4-30(40)35-27-7-5-6-8-28(27)36-31-29(41-22-24-11-9-23(2)10-12-24)21-33-32(37-31)34-25-13-15-26(16-14-25)39-19-17-38(3)18-20-39/h4-16,21H,1,17-20,22H2,2-3H3,(H,35,40)(H2,33,34,36,37)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514524
PNG
(CHEMBL4470506)
Show SMILES CN1CCN(CC1)c1ccccc1Nc1ncc(C(=O)Nc2c(C)cccc2Cl)c(Nc2ccccc2NC(=O)C=C)n1
Show InChI InChI=1S/C32H33ClN8O2/c1-4-28(42)35-24-12-5-6-13-25(24)36-30-22(31(43)38-29-21(2)10-9-11-23(29)33)20-34-32(39-30)37-26-14-7-8-15-27(26)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514513
PNG
(CHEMBL4562024)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(c(Nc3ccccc3NC(=O)C=C)n2)-c2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C32H33N7O2/c1-4-30(41)35-28-7-5-6-8-29(28)36-31-27(24-11-9-23(10-12-24)22(2)40)21-33-32(37-31)34-25-13-15-26(16-14-25)39-19-17-38(3)18-20-39/h4-16,21H,1,17-20H2,2-3H3,(H,35,41)(H2,33,34,36,37)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514514
PNG
(CHEMBL4563120)
Show SMILES COc1ccc(cn1)-c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C30H32N8O2/c1-4-27(39)34-25-7-5-6-8-26(25)35-29-24(21-9-14-28(40-3)31-19-21)20-32-30(36-29)33-22-10-12-23(13-11-22)38-17-15-37(2)16-18-38/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,39)(H2,32,33,35,36)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514521
PNG
(CHEMBL4569421)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(OCc3ccc(Oc4ccccc4)cc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C37H37N7O3/c1-3-35(45)40-32-11-7-8-12-33(32)41-36-34(46-26-27-13-19-31(20-14-27)47-30-9-5-4-6-10-30)25-38-37(42-36)39-28-15-17-29(18-16-28)44-23-21-43(2)22-24-44/h3-20,25H,1,21-24,26H2,2H3,(H,40,45)(H2,38,39,41,42)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514528
PNG
(CHEMBL4537568)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccccc3NS(=O)(=O)C=C)n2)cc1
Show InChI InChI=1S/C31H33ClN8O3S/c1-4-44(42,43)38-27-11-6-5-10-26(27)35-29-24(30(41)36-28-21(2)8-7-9-25(28)32)20-33-31(37-29)34-22-12-14-23(15-13-22)40-18-16-39(3)17-19-40/h4-15,20,38H,1,16-19H2,2-3H3,(H,36,41)(H2,33,34,35,37)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514512
PNG
(CHEMBL4578438)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)CCl)n2)cc1
Show InChI InChI=1S/C31H32Cl2N8O2/c1-20-6-5-7-24(33)28(20)38-30(43)23-19-34-31(35-21-10-12-22(13-11-21)41-16-14-40(2)15-17-41)39-29(23)37-26-9-4-3-8-25(26)36-27(42)18-32/h3-13,19H,14-18H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514517
PNG
(CHEMBL4453645)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cc(C)cc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C33H35ClN8O2/c1-5-29(43)37-27-8-6-7-9-28(27)38-31-25(32(44)39-30-22(3)18-21(2)19-26(30)34)20-35-33(40-31)36-23-10-12-24(13-11-23)42-16-14-41(4)15-17-42/h5-13,18-20H,1,14-17H2,2-4H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514518
PNG
(CHEMBL4436957)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cc(Cl)cc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H32Cl2N8O2/c1-4-28(43)37-26-7-5-6-8-27(26)38-30-24(31(44)39-29-20(2)17-21(33)18-25(29)34)19-35-32(40-30)36-22-9-11-23(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,1,13-16H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
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n/an/a 9n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514531
PNG
(CHEMBL4538743)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(-c3ccoc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33)
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n/an/a 12n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514522
PNG
(CHEMBL4442593)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cc(cc3Cl)C#N)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C33H32ClN9O2/c1-4-29(44)38-27-7-5-6-8-28(27)39-31-25(32(45)40-30-21(2)17-22(19-35)18-26(30)34)20-36-33(41-31)37-23-9-11-24(12-10-23)43-15-13-42(3)14-16-43/h4-12,17-18,20H,1,13-16H2,2-3H3,(H,38,44)(H,40,45)(H2,36,37,39,41)
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n/an/a 14n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514519
PNG
(CHEMBL4574265)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(-c3cccs3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514514
PNG
(CHEMBL4563120)
Show SMILES COc1ccc(cn1)-c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C30H32N8O2/c1-4-27(39)34-25-7-5-6-8-26(25)35-29-24(21-9-14-28(40-3)31-19-21)20-32-30(36-29)33-22-10-12-23(13-11-22)38-17-15-37(2)16-18-38/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,39)(H2,32,33,35,36)
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n/an/a 20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514532
PNG
(CHEMBL4442601)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)c1
Show InChI InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
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n/an/a 22n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514533
PNG
(CHEMBL4517070)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3ccc(NC(=O)C=C)cc3)n2)cc1
Show InChI InChI=1S/C32H33ClN8O2/c1-4-28(42)35-22-8-10-23(11-9-22)36-30-26(31(43)38-29-21(2)6-5-7-27(29)33)20-34-32(39-30)37-24-12-14-25(15-13-24)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
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n/an/a 33n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 50n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
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n/an/a 54n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514513
PNG
(CHEMBL4562024)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(c(Nc3ccccc3NC(=O)C=C)n2)-c2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C32H33N7O2/c1-4-30(41)35-28-7-5-6-8-29(28)36-31-27(24-11-9-23(10-12-24)22(2)40)21-33-32(37-31)34-25-13-15-26(16-14-25)39-19-17-38(3)18-20-39/h4-16,21H,1,17-20H2,2-3H3,(H,35,41)(H2,33,34,36,37)
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n/an/a 72n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514516
PNG
(CHEMBL4592277)
Show SMILES CCc1ccccc1NC(=O)c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1Nc1ccccc1NC(=O)C=C
Show InChI InChI=1S/C33H36N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
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n/an/a 79n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180301
PNG
(2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9...)
Show SMILES CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc2c(N)nc(F)nc12
Show InChI InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
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n/an/a 80n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514510
PNG
(CHEMBL4442889)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(c(Nc3ccccc3NC(=O)C=C)n2)-c2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C36H35N7O2/c1-3-34(44)39-32-11-7-8-12-33(32)40-35-31(26-13-19-30(20-14-26)45-29-9-5-4-6-10-29)25-37-36(41-35)38-27-15-17-28(18-16-27)43-23-21-42(2)22-24-43/h3-20,25H,1,21-24H2,2H3,(H,39,44)(H2,37,38,40,41)
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n/an/a 89n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180308
PNG
(2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-9-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C18H15FIN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(19)24-17(15)25)7-10-6-12-13(8-11(10)20)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 90n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180307
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3I)nc12
Show InChI InChI=1S/C17H14IN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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n/an/a 100n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514535
PNG
(CHEMBL4460150)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(OCc3ccc(C)cc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-4-30(40)35-27-7-5-6-8-28(27)36-31-29(41-22-24-11-9-23(2)10-12-24)21-33-32(37-31)34-25-13-15-26(16-14-25)39-19-17-38(3)18-20-39/h4-16,21H,1,17-20,22H2,2-3H3,(H,35,40)(H2,33,34,36,37)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514529
PNG
(CHEMBL4463781)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccccc1Nc1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1C(=O)Nc1c(C)cccc1Cl
Show InChI InChI=1S/C35H40ClN9O2/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42)/b13-8+
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n/an/a 121n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180306
PNG
(8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISO...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 205n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180310
PNG
(2-fluoro-8-(6-bromo-benzo[1,3]dioxol-5-ylmethyl)-9...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 210n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50514531
PNG
(CHEMBL4538743)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(-c3ccoc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C28H29N7O2/c1-3-26(36)31-24-6-4-5-7-25(24)32-27-23(20-12-17-37-19-20)18-29-28(33-27)30-21-8-10-22(11-9-21)35-15-13-34(2)14-16-35/h3-12,17-19H,1,13-16H2,2H3,(H,31,36)(H2,29,30,32,33)
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n/an/a 224n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514537
PNG
(CHEMBL4517370)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C32H33ClN8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
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n/an/a 226n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50180305
PNG
(2-fluoro-8-(6-chloro-benzo[1,3]dioxol-5-ylmethyl)-...)
Show SMILES Nc1nc(F)nc2n(CCCC#C)c(Cc3cc4OCOc4cc3Cl)nc12
Show InChI InChI=1S/C18H15ClFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
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n/an/a 300n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50165272
PNG
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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n/an/a 300n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells

J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))		BDBM50165272
PNG
(8-(6-Bromo-benzo[1,3]dioxol-5-ylsulfanyl)-9-pent-4...)
Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc4OCOc4cc3Br)nc12
Show InChI InChI=1S/C17H14BrN5O2S/c1-2-3-4-5-23-16-14(15(19)20-8-21-16)22-17(23)26-13-7-12-11(6-10(13)18)24-9-25-12/h1,6-8H,3-5,9H2,(H2,19,20,21)
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n/an/a 365n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Her2 degradation in human breast cancer SKBr3 cell line

J Med Chem 49: 381-90 (2006)


Article DOI: 10.1021/jm0508078
BindingDB Entry DOI: 10.7270/Q2Q52P71
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514520
PNG
(CHEMBL4462060)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(OCc3c(C)cccc3Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C32H34ClN7O2/c1-4-30(41)36-27-10-5-6-11-28(27)37-31-29(42-21-25-22(2)8-7-9-26(25)33)20-34-32(38-31)35-23-12-14-24(15-13-23)40-18-16-39(3)17-19-40/h4-15,20H,1,16-19,21H2,2-3H3,(H,36,41)(H2,34,35,37,38)
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n/an/a 373n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514511
PNG
(CHEMBL4528820)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc2Nc2ccccc2NC(=O)C=C)c1Cl
Show InChI InChI=1S/C33H34Cl2N8O4/c1-5-27(44)38-23-8-6-7-9-24(23)39-31-22(32(45)40-30-28(34)25(46-3)18-26(47-4)29(30)35)19-36-33(41-31)37-20-10-12-21(13-11-20)43-16-14-42(2)15-17-43/h5-13,18-19H,1,14-17H2,2-4H3,(H,38,44)(H,40,45)(H2,36,37,39,41)
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n/an/a 391n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50514519
PNG
(CHEMBL4574265)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(-c3cccs3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33)
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n/an/a 543n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM20745
PNG
(8-Sulfanyladenine | 8-[(2-iodo-5-methoxyphenyl)sul...)
Show SMILES COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCC#C)c1
Show InChI InChI=1S/C17H16IN5OS/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)25-13-9-11(24-2)6-7-12(13)18/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
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n/an/a 810n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells

J Med Chem 48: 2892-905 (2005)


Article DOI: 10.1021/jm049012b
BindingDB Entry DOI: 10.7270/Q2N29WF6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514511
PNG
(CHEMBL4528820)
Show SMILES COc1cc(OC)c(Cl)c(NC(=O)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc2Nc2ccccc2NC(=O)C=C)c1Cl
Show InChI InChI=1S/C33H34Cl2N8O4/c1-5-27(44)38-23-8-6-7-9-24(23)39-31-22(32(45)40-30-28(34)25(46-3)18-26(47-4)29(30)35)19-36-33(41-31)37-20-10-12-21(13-11-20)43-16-14-42(2)15-17-43/h5-13,18-19H,1,14-17H2,2-4H3,(H,38,44)(H,40,45)(H2,36,37,39,41)
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n/an/a 940n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514509
PNG
(CHEMBL4475369)
Show SMILES COc1cc(C)c(NC(=O)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc2Nc2ccccc2NC(=O)C=C)cc1OC
Show InChI InChI=1S/C34H38N8O4/c1-6-31(43)37-26-9-7-8-10-27(26)38-32-25(33(44)39-28-20-30(46-5)29(45-4)19-22(28)2)21-35-34(40-32)36-23-11-13-24(14-12-23)42-17-15-41(3)16-18-42/h6-14,19-21H,1,15-18H2,2-5H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
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n/an/a 1.01E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50514521
PNG
(CHEMBL4569421)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(OCc3ccc(Oc4ccccc4)cc3)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Show InChI InChI=1S/C37H37N7O3/c1-3-35(45)40-32-11-7-8-12-33(32)41-36-34(46-26-27-13-19-31(20-14-27)47-30-9-5-4-6-10-30)25-38-37(42-36)39-28-15-17-29(18-16-28)44-23-21-43(2)22-24-44/h3-20,25H,1,21-24,26H2,2H3,(H,40,45)(H2,38,39,41,42)
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n/an/a 1.05E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substra...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50514536
PNG
(CHEMBL4447910)
Show SMILES COc1cc(ccc1Nc1ncc(C(=O)Nc2c(C)cccc2Cl)c(Nc2ccccc2NC(=O)C=C)n1)N1CCN(C)CC1
Show InChI InChI=1S/C33H35ClN8O3/c1-5-29(43)36-25-11-6-7-12-26(25)37-31-23(32(44)39-30-21(2)9-8-10-24(30)34)20-35-33(40-31)38-27-14-13-22(19-28(27)45-4)42-17-15-41(3)16-18-42/h5-14,19-20H,1,15-18H2,2-4H3,(H,36,43)(H,39,44)(H2,35,37,38,40)
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n/an/a 1.21E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated...

J Med Chem 63: 1624-1641 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01502
BindingDB Entry DOI: 10.7270/Q2H998J8
More data for this
Ligand-Target Pair
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